2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile

C13H14F3N3 — CID 55100935

IUPAC2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCCNC1CC1
InChIInChI=1S/C13H14F3N3/c14-13(15,16)10-1-4-12(9(7-10)8-17)19-6-5-18-11-2-3-11/h1,4,7,11,18-19H,2-3,5-6H2
InChIKeyMTVCMLIATSXHFU-UHFFFAOYSA-N
MW269.27 g/mol
LogP2.74
Rot. Bonds5

About 2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile

2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 55100935) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID55100935
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCCNC1CC1
InChIInChI=1S/C13H14F3N3/c14-13(15,16)10-1-4-12(9(7-10)8-17)19-6-5-18-11-2-3-11/h1,4,7,11,18-19H,2-3,5-6H2
InChIKeyMTVCMLIATSXHFU-UHFFFAOYSA-N
XLogP2.74
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-cyano-4-(trifluoromethyl)anilino]-N-cyclopropylacetamide
CID 43568515
2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
CID 112556126
N-[2-[2-cyano-4-(trifluoromethyl)anilino]ethyl]-2-cyclopentylacetamide
CID 133360912
3-[2-cyano-4-(trifluoromethyl)anilino]propanamide
CID 43553728
2-[3-(oxolan-2-yl)propylamino]-5-(trifluoromethyl)benzonitrile
CID 115911107
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025
2-[(1-methylpyrrolidin-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 60857098
2-[2-(cyclohexen-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 63509946
5-chloro-2-[2-(cycloheptylamino)ethylamino]benzonitrile
CID 115306630
2-(2-propylsulfonylethylamino)-5-(trifluoromethyl)benzonitrile
CID 106724278
2-[(1-amino-2-cyclopropylpropan-2-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 115308102

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile (CID 55100935) is 2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1NCCNC1CC1.
What is the InChIKey of 2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is MTVCMLIATSXHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c14-13(15,16)10-1-4-12(9(7-10)8-17)19-6-5-18-11-2-3-11/h1,4,7,11,18-19H,2-3,5-6H2.
What are the key properties of 2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile?
2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 269.27 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 55100935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).